N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 848762
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H21N5OS/c1-11-7-12(19(2)18-11)8-17-15(21)13-9-16-14(22-13)10-20-5-3-4-6-20/h7,9H,3-6,8,10H2,1-2H3,(H,17,21)
• InChIKey: VRTXEYOWROZFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59563786
• LogD (pH = 7.4): 0.40915152
• Log P: 0.46285954
• Molar Refractivity: 98.4213 cm^3
• Polarizability: 32.76258 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.31
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5